NCID-ZINC05031333

MMsINC code: MMs02430841

• Type: Neutral
• Formula: C₇H₁₀O₃
• SMILES: O=C1CC(CC1)CC(O)=O
• InChI: InChI=1/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=7.57901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: 0.00957
• SlogP: 0.8303
• Reactive groups: 0

Topological Properties

• Globularity: 0.115951
• Sterimol/B1: 2.29049
• Sterimol/B2: 2.89213
• Sterimol/B3: 2.89775
• Sterimol/B4: 5.07647
• Sterimol/L: 10.3285

Surface and Volume Properties

• Accessible surface: 318.96
• Positive charged surface: 204.973
• Negative charged surface: 113.987
• Volume: 134.375
• Hydrophobic surface: 176.03
• Hydrophilic surface: 142.93

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1